Computational Screening of Persea americana Peel and Seed Phytochemicals as Potential Multi-Target Antidiabetic Agents

Subki Subki; Elvieta Elvieta; Nizan Mauyah; Yulia Fitri

doi:10.60084/mp.v4i2.445

Authors

Subki Subki Department of Midwifery, Poltekkes Kemenkes, Aceh 23244, Indonesia
Elvieta Elvieta Department of Midwifery, Poltekkes Kemenkes, Aceh 23244, Indonesia
Nizan Mauyah Department of Midwifery, Poltekkes Kemenkes, Aceh 23244, Indonesia
Yulia Fitri Department of Midwifery, Poltekkes Kemenkes, Aceh 23244, Indonesia

DOI:

https://doi.org/10.60084/mp.v4i2.445

Keywords:

Persea americana , Molecular docking, PASS Online, α glucosidase, Antidiabetic

Abstract

Diabetes mellitus (DM) is a global health burden, and current oral antidiabetic drugs are associated with undesirable side effects. Avocado (Persea americana) peel and seed are underutilized by-products rich in bioactive phytochemicals. This study aimed to evaluate the antidiabetic potential of ten gas chromatography-mass spectrometry (GC-MS)-derived compounds (five from peel and five from seed) against five protein targets, α-glucosidase, α-amylase, dipeptidyl peptidase-4 (DPP-4), protein tyrosine phosphatase 1B (PTP1B), and AMP-activated protein kinase (AMPK) using PASS Online bioactivity prediction and molecular docking. PASS Online predicted high antidiabetic probabilities (probability active > 0.7) for epicatechin and chrysoeriol-4′-O-pentoside-7-O-rutinoside. Molecular docking with AutoDock Vina 1.2.0 showed that epicatechin bound strongest to α-glucosidase (−9.2 kcal/mol) and α-amylase (−8.7 kcal/mol), comparable to acarbose. Chrysoeriol-4′-O-pentoside-7-O-rutinoside exhibited high affinity for α-glucosidase (−8.8 kcal/mol), DPP-4 (−8.4 kcal/mol), PTP1B (−8.1 kcal/mol), and AMPK (−8.0 kcal/mol). ADMET predictions indicated that epicatechin has favorable drug-likeness properties (no Lipinski violations, high GI absorption). At the same time, chrysoeriol-4′-O-pentoside-7-O-rutinoside may face bioavailability challenges due to its large, glycosylated structure (molecular weight 742.68 g/mol). These results suggest that avocado seed flavonoids, particularly epicatechin, are promising multi-target antidiabetic candidates for nutraceutical development, though experimental validation is required to confirm these computational predictions.

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